[4-acetyloxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]phenyl] acetate

Details

• Internal ID: 6c9861ee-052f-4d69-af79-501bba77ec26
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [4-acetyloxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]phenyl] acetate
• InChI: InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)17-11-18(22-15(5)20)14(4)10-19(17)23-16(6)21/h8,10-11,13H,7,9H2,1-6H3/t13-/m1/s1
• InChI Key: QHQLJNNOZQRCRD-CYBMUJFWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₄
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.18310931 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.70
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.9215	92.15%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8490	84.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9460	94.60%
OATP1B3 inhibitior	+	0.9000	90.00%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7807	78.07%
P-glycoprotein inhibitior	-	0.5675	56.75%
P-glycoprotein substrate	-	0.8593	85.93%
CYP3A4 substrate	-	0.5655	56.55%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8499	84.99%
CYP3A4 inhibition	-	0.7811	78.11%
CYP2C9 inhibition	+	0.6311	63.11%
CYP2C19 inhibition	+	0.7439	74.39%
CYP2D6 inhibition	-	0.8004	80.04%
CYP1A2 inhibition	+	0.7808	78.08%
CYP2C8 inhibition	-	0.9424	94.24%
CYP inhibitory promiscuity	+	0.5533	55.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6434	64.34%
Carcinogenicity (trinary)	Non-required	0.6190	61.90%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.7458	74.58%
Skin irritation	-	0.7405	74.05%
Skin corrosion	-	0.9644	96.44%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7428	74.28%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.4924	49.24%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.5482	54.82%
Acute Oral Toxicity (c)	III	0.7101	71.01%
Estrogen receptor binding	+	0.5852	58.52%
Androgen receptor binding	-	0.7259	72.59%
Thyroid receptor binding	+	0.5848	58.48%
Glucocorticoid receptor binding	+	0.7397	73.97%
Aromatase binding	-	0.7382	73.82%
PPAR gamma	-	0.5189	51.89%
Honey bee toxicity	-	0.8470	84.70%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.03%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.00%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	91.94%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.62%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.04%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.76%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.66%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.28%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.77%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.51%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.03%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.22%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.86%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11991947
• LOTUS: LTS0228001
• wikiData: Q105221082